 | | YUM | | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate | | Formula: | C34 H45 N3 O9 S2 | | SMILES: | Cc1nc(COc2ccc(CC(NC(=O)OC3COC4OCCC43)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(cc3)C(C)O)cc2)cs1 | | InChi: | InChI=1S/C34H45N3O9S2/c1-21(2)16-37(48(41,42)28-11-7-25(8-12-28)22(3)38)17-31(39)30(36-34(40)46-32-19-45-33-29(32)13-14-43-33)15-24-5-9-27(10-6-24)44-18-26-20-47-23(4)35-26/h5-12,20-22,29-33,38-39H,13-19H2,1-4H3,(H,36,40)/t22-,29-,30-,31+,32-,33+/m0/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate |
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 | | YUP | | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate | | Formula: | C29 H38 F2 N2 O8 S | | SMILES: | CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC1COC2OCCC12 | | InChi: | InChI=1S/C29H38F2N2O8S/c1-17(2)14-33(42(37,38)23-6-4-20(5-7-23)18(3)34)15-26(35)25(12-19-10-21(30)13-22(31)11-19)32-29(36)41-27-16-40-28-24(27)8-9-39-28/h4-7,10-11,13,17-18,24-28,34-35H,8-9,12,14-16H2,1-3H3,(H,32,36)/t18-,24-,25-,26+,27-,28+/m0/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate |
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 | | YK2 | | Name: | [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone | | Formula: | C25 H27 F N8 O S | | SMILES: | CCN1CCN(CC1)C(=O)c2ccc(Nc3ncc(F)c(n3)c4ccc5nc(sc5c4)N(C)C)nc2 | | InChi: | InChI=1S/C25H27FN8OS/c1-4-33-9-11-34(12-10-33)23(35)17-6-8-21(27-14-17)30-24-28-15-18(26)22(31-24)16-5-7-19-20(13-16)36-25(29-19)32(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,28,30,31) | | Definition date: | 2021-04-12 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone |
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 | | UZZ | | Name: | 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine | | Formula: | C33 H55 N11 O6 | | SMILES: | NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)[CH](CNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)Cc2ccccc2 | | InChi: | InChI=1S/C33H55N11O6/c34-15-7-4-12-24-30(48)38-17-9-6-14-25(44-33(36)37)31(49)41-21-28(46)40-20-27(45)39-19-23(18-22-10-2-1-3-11-22)29(47)42-26(32(50)43-24)13-5-8-16-35/h1-3,10-11,23-26H,4-9,12-21,34-35H2,(H,38,48)(H,39,45)(H,40,46)(H,41,49)(H,42,47)(H,43,50)(H4,36,37,44)/t23-,24-,25+,26-/m0/s1 | | Definition date: | 2021-03-31 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine |
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 | | 1L3 | | Name: | Menaquinone-4 | | Formula: | C31 H40 O2 | | SMILES: | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O | | InChi: | InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+ | | Synonyms: | vitamin K2 | | Definition date: | 2021-07-02 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | 2-methyl-3-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione |
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 | | LS6 | | Name: | (2E)-N-hydroxy-3-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide | | Formula: | C16 H22 N2 O2 | | SMILES: | ONC(=O)/C=C/C1CCN(CCc2ccccc2)CC1 | | InChi: | InChI=1S/C16H22N2O2/c19-16(17-20)7-6-15-9-12-18(13-10-15)11-8-14-4-2-1-3-5-14/h1-7,15,20H,8-13H2,(H,17,19) | | Definition date: | 2022-03-04 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | (2E)-N-hydroxy-3-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide |
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 | | LSL | | Name: | N-hydroxy-4-({[(thiophen-3-yl)methyl]amino}methyl)benzamide | | Formula: | C13 H14 N2 O2 S | | SMILES: | ONC(=O)c1ccc(CNCc2ccsc2)cc1 | | InChi: | InChI=1S/C13H14N2O2S/c16-13(15-17)12-3-1-10(2-4-12)7-14-8-11-5-6-18-9-11/h1-6,9,14,17H,7-8H2,(H,15,16) | | Definition date: | 2022-03-04 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | N-hydroxy-4-({[(thiophen-3-yl)methyl]amino}methyl)benzamide |
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 | | LTO | | Name: | (2E)-N-hydroxy-3-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}prop-2-enamide | | Formula: | C18 H23 N3 O2 | | SMILES: | ONC(=O)/C=C/C1CCN(CCc2c[NH]c3ccccc23)CC1 | | InChi: | InChI=1S/C18H23N3O2/c22-18(20-23)6-5-14-7-10-21(11-8-14)12-9-15-13-19-17-4-2-1-3-16(15)17/h1-6,13-14,19,23H,7-12H2,(H,20,22)/b6-5+ | | Definition date: | 2022-03-04 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | (2E)-N-hydroxy-3-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}prop-2-enamide |
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 | | VKK | | Name: | p-coumaroyl glucose | | Formula: | C15 H18 O8 | | SMILES: | OC[CH]1O[CH](OC(=O)C=Cc2ccc(O)cc2)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1 | | Synonyms: | [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate | | Definition date: | 2021-05-25 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate |
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 | | ZEV | | Name: | (2R,5R,7R,8S,10R,12aR,14R,15S,15aR,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-difluoro-2,10-bis(sulfanyl)octahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione | | Formula: | C20 H20 F2 N10 O9 P2 S2 | | SMILES: | NC1=Nc2c(ncn2C2OC3COP([O-])(=S)OC4C(F)C(OC4COP([O-])(=S)OC2C3F)n2cnc3c(N)ncnc32)C(=O)N1 | | InChi: | InChI=1S/C20H22F2N10O9P2S2/c21-8-6-1-36-42(34,44)40-12-7(39-18(9(12)22)31-4-27-10-14(23)25-3-26-15(10)31)2-37-43(35,45)41-13(8)19(38-6)32-5-28-11-16(32)29-20(24)30-17(11)33/h3-9,12-13,18-19H,1-2H2,(H,34,44)(H,35,45)(H2,23,25,26)(H3,24,29,30,33)/p-2/t6-,7-,8-,9+,12-,13-,18-,19-,42-,43-/m1/s1 | | Definition date: | 2021-04-15 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | (2R,5R,7R,8S,10R,12aR,14R,15S,15aR,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-difluoro-2,10-bis(sulfanylidene)octahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-bis(olate) |
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 | | L8C | | Name: | N-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide | | Formula: | C13 H19 N3 O2 | | SMILES: | ONC(=O)c1ccc(cc1)CN1CCN(C)CC1 | | InChi: | InChI=1S/C13H19N3O2/c1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(17)14-18/h2-5,18H,6-10H2,1H3,(H,14,17) | | Definition date: | 2022-02-28 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | N-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
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 | | N03 | | Name: | 1-[5-(5-azanyl-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone | | Formula: | C20 H18 N4 O | | SMILES: | CC(=O)c1c(C)[nH]c(c2[nH]c3ccc(N)cc3n2)c1c4ccccc4 | | InChi: | InChI=1S/C20H18N4O/c1-11-17(12(2)25)18(13-6-4-3-5-7-13)19(22-11)20-23-15-9-8-14(21)10-16(15)24-20/h3-10,22H,21H2,1-2H3,(H,23,24) | | Definition date: | 2021-04-06 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | 1-[5-(5-azanyl-1~{H}-benzimidazol-2-yl)-2-methyl-4-phenyl-1~{H}-pyrrol-3-yl]ethanone |
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 | | 7XB | | Name: | 2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-N-methyl-ethanamide | | Formula: | C21 H18 F5 N5 O4 | | SMILES: | CNC(=O)CN1C(=O)N=C(Nc2ccc(OC(F)F)cc2C)N(Cc3cc(F)c(F)c(F)c3)C1=O | | InChi: | InChI=1S/C21H18F5N5O4/c1-10-5-12(35-18(25)26)3-4-15(10)28-19-29-20(33)31(9-16(32)27-2)21(34)30(19)8-11-6-13(22)17(24)14(23)7-11/h3-7,18H,8-9H2,1-2H3,(H,27,32)(H,28,29,33) | | Definition date: | 2021-11-01 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | 2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-~{N}-methyl-ethanamide |
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 | | 7YY | | Name: | 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Formula: | C22 H17 Cl F3 N9 O2 | | SMILES: | Cn1cnc(CN2C(=O)N=C(Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(F)c(F)cc5F)C2=O)n1 | | InChi: | InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36) | | Definition date: | 2021-11-04 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione |
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 | | C97 | | Name: | N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide | | Formula: | C15 H19 N3 O4 S | | SMILES: | NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)CN)cc1 | | InChi: | InChI=1S/C15H19N3O4S/c16-10-15(19)18(11-13-2-1-9-22-13)8-7-12-3-5-14(6-4-12)23(17,20)21/h1-6,9H,7-8,10-11,16H2,(H2,17,20,21) | | Definition date: | 2021-11-19 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide |
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 | | C9W | | Name: | 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide | | Formula: | C21 H23 F N4 O5 S | | SMILES: | N#CC1(C)CN(C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1COc2cc(F)c(C)cc2C1O | | InChi: | InChI=1S/C21H23FN4O5S/c1-11-4-14-17(6-15(11)22)31-7-16(19(14)27)25-32(29,30)18-5-13(12(2)24-18)20(28)26-9-21(3,8-23)10-26/h4-6,16,19,24-25,27H,7,9-10H2,1-3H3/t16-,19+/m1/s1 | | Definition date: | 2021-11-19 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide |
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 | | BQ6 | | Name: | 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3S)-7-fluoro-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide | | Formula: | C21 H23 F N4 O4 S | | SMILES: | N#CC1(C)CN(C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1Cc2cc(C)c(F)cc2OC1 | | InChi: | InChI=1S/C21H23FN4O4S/c1-12-4-14-5-15(8-30-18(14)7-17(12)22)25-31(28,29)19-6-16(13(2)24-19)20(27)26-10-21(3,9-23)11-26/h4,6-7,15,24-25H,5,8,10-11H2,1-3H3/t15-/m0/s1 | | Definition date: | 2021-11-18 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3S)-7-fluoro-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide |
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 | | 8DE | | Name: | 2,2-diphenyl-~{N}-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]ethanamide | | Formula: | C23 H19 N3 O3 S2 | | SMILES: | O=C(Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2)C(c3ccccc3)c4ccccc4 | | InChi: | InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27) | | Definition date: | 2021-12-08 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | 2,2-diphenyl-~{N}-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]ethanamide |
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 | | GE7 | | Name: | (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid | | Formula: | C23 H25 N O3 | | SMILES: | O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c1ccc(C)cc1 | | InChi: | InChI=1S/C23H25NO3/c1-14-10-12-16(13-11-14)20-17-8-6-7-9-18(17)24-15(2)19(20)21(22(25)26)27-23(3,4)5/h6-13,21H,1-5H3,(H,25,26)/t21-/m0/s1 | | Definition date: | 2021-12-20 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid |
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 | | GEI | | Name: | (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid | | Formula: | C34 H43 F N2 O4 | | SMILES: | Fc1ccc(cc1)CCOc1ccc(cc1)c1c(c(c(C)nc1C)C(OC(C)(C)C)C(=O)O)N1CCC(C)(C)CC1 | | InChi: | InChI=1S/C34H43FN2O4/c1-22-28(25-10-14-27(15-11-25)40-21-16-24-8-12-26(35)13-9-24)30(37-19-17-34(6,7)18-20-37)29(23(2)36-22)31(32(38)39)41-33(3,4)5/h8-15,31H,16-21H2,1-7H3,(H,38,39)/t31-/m0/s1 | | Definition date: | 2021-12-20 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid |
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 | | 909 | | Name: | N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide | | Formula: | C27 H30 N6 O2 | | SMILES: | CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5ccc(NC(C)=O)cc5 | | InChi: | InChI=1S/C27H30N6O2/c1-16-24(17(2)34)25(19-5-7-20(8-6-19)29-18(3)35)26(28-16)27-30-22-10-9-21(15-23(22)31-27)33-13-11-32(4)12-14-33/h5-10,15,28H,11-14H2,1-4H3,(H,29,35)(H,30,31) | | Definition date: | 2021-04-06 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | ~{N}-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]phenyl]ethanamide |
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 | | 966 | | Name: | [(1S,2R,3R,4R,5R,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate | | Formula: | C35 H49 N O9 | | SMILES: | CCN1C[C]2(CC[CH](OC)[C]34[CH]5C[C]6(O)[CH](C[C](OC(C)=O)([CH]([CH](OC)[CH]23)[CH]14)[CH]5[CH]6C(=O)c7ccc(OC)cc7)OC)COC | | InChi: | InChI=1S/C35H49NO9/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(45-19(2)37,27(31(35)36)29(44-7)30(32)35)25(22)26(33)28(38)20-9-11-21(41-4)12-10-20/h9-12,22-27,29-31,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26-,27+,29-,30-,31-,32+,33+,34-,35+/m1/s1 | | Synonyms: | Bulleyaconitine A | | Definition date: | 2022-01-06 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 |
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 | | I0O | | Name: | 4-amino-4-deoxy-1-O-[(S)-hydroxy{[(2E,6E,10Z,14Z,18Z,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy}phosphoryl]-alpha-L-arabinopyranose | | Formula: | C50 H84 N O7 P | | SMILES: | OP(=O)(OC1OCC(N)C(O)C1O)OCC=C(/C)CCC=C(/C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)C | | InChi: | InChI=1S/C50H84NO7P/c1-38(2)19-11-20-39(3)21-12-22-40(4)23-13-24-41(5)25-14-26-42(6)27-15-28-43(7)29-16-30-44(8)31-17-32-45(9)33-18-34-46(10)35-36-57-59(54,55)58-50-49(53)48(52)47(51)37-56-50/h19,21,23,25,27,29,31,33,35,47-50,52-53H,11-18,20,22,24,26,28,30,32,34,36-37,51H2,1-10H3,(H,54,55)/b39-21+,40-23+,41-25+,42-27-,43-29-,44-31-,45-33+,46-35+/t47-,48-,49+,50-/m0/s1 | | Definition date: | 2022-01-04 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | 4-amino-4-deoxy-1-O-[(S)-hydroxy{[(2E,6E,10Z,14Z,18Z,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy}phosphoryl]-alpha-L-arabinopyranose |
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 | | I1T | | Name: | (1S,3R,4S)-3-formyl-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopentane-1-carboxylic acid | | Formula: | C15 H21 N2 O8 P | | SMILES: | O=P(O)(O)OCc1c[nH+]c(C)c([O-])c1C[NH2+]C1CC(CC1C=O)C([O-])=O | | InChi: | InChI=1S/C15H21N2O8P/c1-8-14(19)12(11(4-16-8)7-25-26(22,23)24)5-17-13-3-9(15(20)21)2-10(13)6-18/h4,6,9-10,13,17,19H,2-3,5,7H2,1H3,(H,20,21)(H2,22,23,24)/t9-,10-,13-/m0/s1 | | Definition date: | 2022-01-06 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | (1S,3R,4S)-3-formyl-4-[({2-methyl-3-oxido-5-[(phosphonooxy)methyl]pyridin-1-ium-4-yl}methyl)azaniumyl]cyclopentane-1-carboxylate |
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 | | I2V | | Name: | (1S,3S,4S)-3-amino-4-(fluoromethyl)cyclopentane-1-carboxylic acid | | Formula: | C7 H12 F N O2 | | SMILES: | FCC1CC(CC1N)C(=O)O | | InChi: | InChI=1S/C7H12FNO2/c8-3-5-1-4(7(10)11)2-6(5)9/h4-6H,1-3,9H2,(H,10,11)/t4-,5+,6-/m0/s1 | | Definition date: | 2022-01-07 | | Last modified: | 2022-04-01 | | Release date: | 2022-04-06 | | Identifier: | (1S,3S,4S)-3-amino-4-(fluoromethyl)cyclopentane-1-carboxylic acid |
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